<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000019632</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.1722"
                        y3="-0.2343"
                        z3="-1.7417"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.0723"
                        y3="2.8137"
                        z3="-0.1258"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.7280"
                        y3="-1.2414"
                        z3="-0.6681"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.0824"
                        y3="-3.0614"
                        z3="-0.1827"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.0486"
                        y3="-0.9910"
                        z3="0.4364"/>
                  <atom elementType="N" id="a6" x3="2.5225" y3="0.9329" z3="0.1312"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.3179"
                        y3="-1.8677"
                        z3="0.1551"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.7966"
                        y3="-4.1424"
                        z3="0.7627"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.5170"
                        y3="-2.7684"
                        z3="-0.1989"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.8269"
                        y3="-2.1703"
                        z3="0.1312"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.5363"
                        y3="-5.4139"
                        z3="0.3828"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.8376"
                        y3="-1.6483"
                        z3="-1.1741"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.3907"
                        y3="-0.1115"
                        z3="-0.5382"/>
                  <atom elementType="C"
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                        x3="1.1667"
                        y3="1.0519"
                        z3="0.0018"/>
                  <atom elementType="C"
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                        x3="0.4751"
                        y3="2.1567"
                        z3="0.3324"/>
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                        id="a16"
                        x3="-0.9799"
                        y3="2.3286"
                        z3="0.2118"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.2229"
                        y3="-0.2127"
                        z3="-0.2138"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.5141"
                        y3="2.8066"
                        z3="-0.9757"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.7952"
                        y3="2.0103"
                        z3="1.2880"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.6953"
                        y3="-0.1460"
                        z3="-0.0241"/>
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                        id="a21"
                        x3="-2.8947"
                        y3="2.9702"
                        z3="-1.0894"/>
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                        y3="2.1738"
                        z3="1.1741"/>
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                        x3="-3.7255"
                        y3="2.6538"
                        z3="-0.0145"/>
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                        y3="-1.3142"
                        z3="0.2100"/>
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                        id="a25"
                        x3="5.3194"
                        y3="1.0821"
                        z3="-0.0882"/>
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                        id="a26"
                        x3="6.7721"
                        y3="-1.2514"
                        z3="0.3884"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.7015"
                        y3="1.1450"
                        z3="0.0899"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.4277"
                        y3="-0.0218"
                        z3="0.3283"/>
                  <atom elementType="C"
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                        x3="-5.8633"
                        y3="2.4711"
                        z3="1.0114"/>
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                        id="a30"
                        x3="-2.6046"
                        y3="-1.4676"
                        z3="1.1371"/>
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                        id="a31"
                        x3="-2.4809"
                        y3="-1.0683"
                        z3="-0.5758"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.7417"
                        y3="-4.4274"
                        z3="0.7343"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.0396"
                        y3="-3.8624"
                        z3="1.7953"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.0838"
                        y3="-3.6369"
                        z3="-0.5496"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.8929"
                        y3="-2.5063"
                        z3="0.7981"/>
                  <atom elementType="H"
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                        x3="-0.5181"
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                        z3="-0.8461"/>
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                        id="a37"
                        x3="-0.5244"
                        y3="-2.8839"
                        z3="0.9011"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.6041"
                        y3="-5.3630"
                        z3="0.6171"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.4153"
                        y3="-5.6530"
                        z3="-0.6795"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.1333"
                        y3="-6.2580"
                        z3="0.9542"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.5567"
                        y3="-0.6633"
                        z3="-0.7883"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.3571"
                        y3="-1.8032"
                        z3="-2.1463"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.9191"
                        y3="-1.6142"
                        z3="-1.3484"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.1685"
                        y3="-0.8031"
                        z3="1.4112"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.9990"
                        y3="3.0234"
                        z3="0.7301"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.0015"
                        y3="1.7309"
                        z3="0.5375"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.8778"
                        y3="3.0568"
                        z3="-1.8205"/>
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                        id="a48"
                        x3="-1.3783"
                        y3="1.6348"
                        z3="2.2189"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.3173"
                        y3="3.3442"
                        z3="-2.0180"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.7625"
                        y3="1.9075"
                        z3="2.0466"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.8934"
                        y3="-2.2783"
                        z3="0.2649"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.7994"
                        y3="2.0083"
                        z3="-0.3088"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.3375"
                        y3="-2.1598"
                        z3="0.5749"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.2139"
                        y3="2.1011"
                        z3="0.0346"/>
                  <atom elementType="H"
                        id="a55"
                        x3="8.5040"
                        y3="0.0269"
                        z3="0.4653"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.9088"
                        y3="2.6602"
                        z3="0.7467"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.7819"
                        y3="1.4053"
                        z3="1.2508"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.6303"
                        y3="3.1089"
                        z3="1.8708"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <formula concise="C 23 H 29 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.26439999999974</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H29N3O3/c1-4-26(5-2)16-15-24-23(28)21(17-18-11-13-20(29-3)14-12-18)25-22(27)19-9-7-6-8-10-19/h6-14,17,24-25H,4-5,15-16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,29,8,9,28,26,27,24,25,18,19,21,22,10,7,15,16,20,23,14,17,13,5,6,4,3,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:58O1OO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s8;s9;s1s5;s6s13;s14;s15;s3s6;s16;s16;s17;s18;s19;s2s21s22;s20;s20;s24;s25;s26s27;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s15;s6;s18;s19;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4593.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000019632.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000019632</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 24 24 25 25 26 26 27 27 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">13 23 29 17 7 8 9 10 13 44 14 17 46 10 30 31 11 32 33 12 34 35 36 37 38 39 40 41 42 43 14 15 16 45 18 19 20 21 47 22 48 24 25 23 49 23 50 26 51 27 52 28 53 28 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.2293 1.3608 1.427 1.2286 1.4572 1.4642 1.4643 1.4456 1.3843 1.0162 1.3671 1.3864 1.0155 1.5216 1.0985 1.0954 1.5193 1.0931 1.0971 1.5193 1.0948 1.0973 1.0961 1.0925 1.0944 1.0956 1.0961 1.0945 1.0955 1.096 1.4991 1.3447 1.4701 1.088 1.3871 1.3872 1.4861 1.3949 1.0868 1.3949 1.0869 1.3792 1.3791 1.3949 1.0866 1.3948 1.0846 1.395 1.0859 1.3949 1.0849 1.3948 1.0861 1.3949 1.0862 1.0861 1.0949 1.0954 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">23 7 7 8 10 10 13 14 14 17 4 4 4 10 10 30 4 4 4 11 11 32 4 4 4 12 12 34 5 5 5 7 7 36 8 8 8 38 38 39 9 9 9 41 41 42 1 1 5 6 6 13 14 14 16 15 15 18 3 3 6 16 16 21 16 16 22 17 17 24 18 18 23 19 19 23 2 2 21 20 20 26 20 20 27 24 24 28 25 25 28 26 26 27 2 2 2 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">29 8 9 9 13 44 44 17 46 46 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 7 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 5 14 14 13 15 15 16 45 45 18 19 19 6 20 20 21 47 47 22 48 48 24 25 25 23 49 49 23 50 50 21 22 22 26 51 51 27 52 52 28 53 53 28 54 54 27 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">117.0788 110.6518 110.6489 110.2484 122.7193 117.9303 119.3452 123.325 115.9269 120.7036 110.3366 111.634 111.4124 110.0132 106.2885 106.9695 111.1851 111.3508 112.0882 104.1915 109.9437 107.7426 111.1829 110.6117 111.9237 105.6636 109.5613 107.6497 111.2248 109.0092 103.5924 111.1346 112.9648 108.5922 112.4942 111.7979 109.5812 108.9959 106.4362 107.2654 112.5233 111.8903 109.4654 109.1173 106.3382 107.2228 124.7063 121.4787 113.8113 118.6784 123.9379 117.3837 125.7994 119.7809 114.4196 119.4526 119.4221 121.1253 125.4777 118.9392 115.5759 119.431 121.2869 119.2821 119.4373 121.2183 119.3443 118.8637 118.8439 122.2924 120.0051 119.6662 120.3287 120.0001 116.1625 123.8374 119.9857 120.0131 120.0012 118.8576 122.0235 119.118 118.8556 123.5609 117.5406 119.9923 120.0047 120.003 119.9957 120.0398 119.9624 120.0064 119.9941 119.9994 107.1676 111.5049 111.5659 106.9676 106.9922 112.29</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">29 29 23 23 23 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 13 44 44 44 10 10 44 44 17 17 46 46 14 14 46 46 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 1 1 5 5 6 6 13 13 14 14 45 45 15 15 19 19 15 15 18 18 3 3 6 6 16 16 47 47 16 16 48 48 17 17 25 25 17 17 24 24 18 18 49 49 19 19 50 50 20 20 51 51 20 20 52 52 24 24 53 53 25 25 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">23 23 29 29 29 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">21 22 56 57 58 10 30 31 10 30 31 11 32 33 11 32 33 12 34 35 12 34 35 7 36 37 7 36 37 1 14 1 14 13 15 13 15 3 20 3 20 5 36 37 5 36 37 5 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 6 15 6 15 16 45 16 45 18 19 18 19 21 47 21 47 22 48 22 48 24 25 24 25 23 49 23 49 23 50 23 50 26 51 26 51 27 52 27 52 2 22 2 22 2 21 2 21 28 53 28 53 28 54 28 54 27 55 27 55 26 55 26 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">179.9976 -0.0096 179.9871 -63.2683 63.1795 59.1059 -63.5537 176.9222 -178.395 58.9455 -60.5786 -177.2659 -61.5561 59.2243 60.0016 175.7114 -63.5082 57.2638 174.3359 -65.6271 179.998 -62.93 57.1071 -89.999 32.8827 148.3651 89.1604 -147.9579 -32.4756 -0.0051 179.3015 -179.153 0.1535 0.0768 -179.9984 -177.5085 2.4163 -0.0121 178.9978 177.4621 -3.528 178.792 57.1405 -65.2069 -57.6039 -179.2554 58.3972 57.8661 -63.7854 173.8672 -74.873 48.1546 166.9404 165.0762 -71.8962 46.8896 49.8529 172.8805 -68.3337 -75.6357 47.6434 166.3583 164.3134 -72.4075 46.3074 48.6037 171.8828 -69.4023 -90.7382 89.3321 89.9303 -89.9994 -179.934 -0.0568 -0.0083 179.8689 -88.6293 91.3914 91.4878 -88.4915 -179.9666 0.0203 0.0123 179.9993 179.9742 -0.0761 -0.0047 179.9449 -27.934 152.071 152.9873 -27.0076 -0.0097 -179.9876 -179.9969 0.0252 -0.0055 179.9077 -179.9562 -0.0429 -179.9835 -0.33 0.0112 179.6647 179.9968 -2.4468 0.0021 177.5585 179.9924 -0.0004 -0.0298 179.9774 -179.9848 0.0081 0.1089 -179.8982 -0.0135 179.9357 -179.6772 0.272 -0.013 179.4627 -177.7167 1.759 0.0028 -179.883 -179.9465 0.1678 0.0107 179.8964 -179.4654 0.4203</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">301</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 137199 LenC2= 21291 LenP2D= 63222.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 348 RedAO= T EigKep= 6.25D-04 NBF= 348</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 23 out of a maximum of 301</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="168">0.00186 0.00251 0.00322 0.00466 0.00543 0.00606 0.00776 0.00919 0.00990 0.01152 0.01336 0.01576 0.01742 0.01822 0.01911 0.01954 0.01967 0.02043 0.02149 0.02154 0.02156 0.02157 0.02158 0.02160 0.02161 0.02164 0.02177 0.02181 0.02196 0.02199 0.02214 0.02230 0.02252 0.02278 0.02317 0.02348 0.02437 0.02640 0.03397 0.03997 0.04252 0.04485 0.04636 0.05059 0.05100 0.05552 0.05583 0.05609 0.05628 0.05685 0.05692 0.05722 0.05912 0.09135 0.09473 0.09615 0.09652 0.09986 0.10704 0.12790 0.12800 0.13010 0.13133 0.15179 0.15729 0.15809 0.15878 0.15971 0.15989 0.15996 0.15998 0.15998 0.16000 0.16001 0.16004 0.16007 0.16010 0.16025 0.16027 0.16053 0.16075 0.16090 0.16138 0.16264 0.19106 0.19793 0.21340 0.21993 0.21994 0.22037 0.22091 0.22244 0.22606 0.22810 0.23197 0.23340 0.23505 0.23743 0.23985 0.24301 0.24843 0.25030 0.25277 0.25457 0.25829 0.27052 0.28274 0.30022 0.30605 0.30661 0.30884 0.33111 0.33600 0.33862 0.33961 0.34033 0.34119 0.34136 0.34153 0.34163 0.34199 0.34203 0.34227 0.34265 0.34310 0.34312 0.34400 0.34490 0.34531 0.34732 0.35088 0.35159 0.35192 0.35207 0.35260 0.35268 0.35278 0.35357 0.35467 0.35504 0.36193 0.36683 0.37345 0.37829 0.39342 0.40606 0.42146 0.42459 0.42537 0.43305 0.44325 0.45022 0.45119 0.46277 0.46315 0.46479 0.46576 0.46966 0.47710 0.48124 0.48413 0.48849 0.49463 0.51681 0.55029 0.58182 0.88692 0.91888</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
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                  <module cmlx:templateRef="preddelta">
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                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 24 24 25 25 26 26 27 27 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">13 23 29 17 7 8 9 10 13 44 14 17 46 10 30 31 11 32 33 12 34 35 36 37 38 39 40 41 42 43 14 15 16 45 18 19 20 21 47 22 48 24 25 23 49 23 50 26 51 27 52 28 53 28 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.2722 1.402 1.465 1.2683 1.4811 1.485 1.4855 1.4742 1.3732 1.0207 1.4203 1.4013 1.0218 1.5503 1.1157 1.1038 1.5413 1.107 1.1207 1.5412 1.1055 1.1199 1.1042 1.1045 1.105 1.104 1.1063 1.1053 1.104 1.1064 1.5236 1.3754 1.4719 1.1018 1.4298 1.4227 1.5028 1.4024 1.0935 1.4104 1.0973 1.4187 1.4204 1.4194 1.0943 1.4174 1.0941 1.4095 1.095 1.4122 1.0969 1.4157 1.0954 1.4142 1.0955 1.0957 1.0997 1.1075 1.1074</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">23 7 7 8 10 10 13 14 14 17 4 4 4 10 10 30 4 4 4 11 11 32 4 4 4 12 12 34 5 5 5 7 7 36 8 8 8 38 38 39 9 9 9 41 41 42 1 1 5 6 6 13 14 14 16 15 15 18 3 3 6 16 16 21 16 16 22 17 17 24 18 18 23 19 19 23 2 2 21 20 20 26 20 20 27 24 24 28 25 25 28 26 26 27 2 2 2 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">29 8 9 9 13 44 44 17 46 46 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 7 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 5 14 14 13 15 15 16 45 45 18 19 19 6 20 20 21 47 47 22 48 48 24 25 25 23 49 49 23 50 50 21 22 22 26 51 51 27 52 52 28 53 53 28 54 54 27 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">117.6165 113.0931 113.7803 114.3479 121.5872 119.8201 117.8224 124.2421 117.623 118.0746 110.7522 112.0848 109.5527 109.5461 107.6155 107.1251 113.2764 107.4452 111.5646 108.3801 109.6673 106.1856 112.4181 107.9006 111.4364 108.6925 109.7379 106.4224 112.8902 109.1202 108.2167 108.2413 110.1567 108.1074 111.9379 110.0403 110.4571 107.8857 107.5475 108.869 111.8395 109.9959 110.5505 107.7229 107.8098 108.8188 123.5784 121.2464 115.1532 115.0606 119.439 125.1436 129.5679 115.9376 114.4766 124.0168 118.5387 117.395 121.6116 122.7908 115.5824 121.1383 119.9216 118.9051 122.1229 119.0271 118.8461 117.6296 122.9903 119.3624 120.3278 121.1851 118.4769 119.1911 119.5214 121.2867 115.3721 124.8285 119.7937 120.3566 118.2234 121.4177 120.1952 120.5592 119.1661 120.0934 119.9003 120.006 120.125 119.8354 120.0332 119.8518 120.1248 120.0185 105.1132 111.3222 111.3074 109.7008 109.703 109.6008</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="131">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">29 29 23 23 23 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 13 44 44 44 10 10 44 44 17 17 46 46 14 14 46 46 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 1 1 5 5 6 6 13 13 14 14 45 45 15 15 19 19 15 15 18 18 3 3 6 6 16 16 47 47 16 16 48 48 17 17 25 25 17 17 24 24 18 18 49 49 19 19 50 50 20 20 51 51 20 20 52 52 24 24 53 53 25 25 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">23 23 29 29 29 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">21 22 56 57 58 10 30 31 10 30 31 11 32 33 11 32 33 12 34 35 12 34 35 7 36 37 7 36 37 1 14 1 14 13 15 13 15 3 20 3 20 5 36 37 5 36 37 5 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 6 15 6 15 16 45 16 45 18 19 18 19 21 47 21 47 22 48 22 48 24 25 24 25 23 49 23 49 23 50 23 50 26 51 26 51 27 52 27 52 2 22 2 22 2 21 2 21 28 53 28 53 28 54 28 54 27 55 27 55 26 55 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">-179.0101 0.1189 179.7071 -61.5906 61.0099 91.7049 -30.9684 -149.7403 -135.6341 101.6927 -17.0793 -153.9061 -34.2371 81.7633 73.7092 -166.6217 -50.6214 73.1385 -167.0216 -50.5344 -154.8051 -34.9653 81.522 -77.7199 42.677 160.0897 112.5524 -127.0507 -9.638 4.8261 -176.8637 174.7511 -6.9387 -36.9024 149.6039 145.9841 -27.5096 -9.7528 171.6303 167.3487 -11.2683 -177.3589 61.7427 -56.2641 -53.222 -174.1204 67.8728 62.9179 -57.9805 -175.9873 -62.7767 57.1802 177.4114 178.0905 -61.9526 58.2786 62.5792 -177.4638 -57.2327 -59.4679 60.1904 -179.6099 -178.8469 -59.1887 61.011 65.1459 -175.1959 -54.9961 -59.1467 113.9219 122.5 -64.4314 167.9126 -10.4443 -4.8761 176.7669 -23.3135 159.3163 155.0631 -22.3072 -179.1291 -1.3051 -1.7312 176.0928 179.5244 -1.1945 1.9794 -178.7395 -22.9854 155.4712 155.6135 -25.9299 0.3622 179.1859 -177.4835 1.3403 -0.8346 179.4883 179.8831 0.206 179.8569 0.402 1.3423 -178.1126 -179.5707 -2.8413 -1.1397 175.5898 -179.9799 0.844 1.1649 -178.0112 -179.7059 -0.6128 -0.0347 179.0584 -0.4916 179.728 178.9456 -0.8348 0.0883 179.1726 -176.6866 2.3977 -0.5715 -179.7629 179.2087 0.0173 0.772 179.9643 -178.3105</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.1722"
                                 y3="-0.2343"
                                 z3="-1.7417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.0723"
                                 y3="2.8137"
                                 z3="-0.1258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.7280"
                                 y3="-1.2414"
                                 z3="-0.6681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.0824"
                                 y3="-3.0614"
                                 z3="-0.1827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.0486"
                                 y3="-0.9910"
                                 z3="0.4364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="2.5225" y3="0.9329" z3="0.1312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.3179"
                                 y3="-1.8677"
                                 z3="0.1551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.7966"
                                 y3="-4.1424"
                                 z3="0.7627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.5170"
                                 y3="-2.7684"
                                 z3="-0.1989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.8269"
                                 y3="-2.1703"
                                 z3="0.1312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.5363"
                                 y3="-5.4139"
                                 z3="0.3828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.8376"
                                 y3="-1.6483"
                                 z3="-1.1741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.3907"
                                 y3="-0.1115"
                                 z3="-0.5382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.1667"
                                 y3="1.0519"
                                 z3="0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.4751"
                                 y3="2.1567"
                                 z3="0.3324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.9799"
                                 y3="2.3286"
                                 z3="0.2118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.2229"
                                 y3="-0.2127"
                                 z3="-0.2138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.5141"
                                 y3="2.8066"
                                 z3="-0.9757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.7952"
                                 y3="2.0103"
                                 z3="1.2880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.6953"
                                 y3="-0.1460"
                                 z3="-0.0241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.8947"
                                 y3="2.9702"
                                 z3="-1.0894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.1758"
                                 y3="2.1738"
                                 z3="1.1741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.7255"
                                 y3="2.6538"
                                 z3="-0.0145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.3900"
                                 y3="-1.3142"
                                 z3="0.2100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.3194"
                                 y3="1.0821"
                                 z3="-0.0882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.7721"
                                 y3="-1.2514"
                                 z3="0.3884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.7015"
                                 y3="1.1450"
                                 z3="0.0899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.4277"
                                 y3="-0.0218"
                                 z3="0.3283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.8633"
                                 y3="2.4711"
                                 z3="1.0114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.6046"
                                 y3="-1.4676"
                                 z3="1.1371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.4809"
                                 y3="-1.0683"
                                 z3="-0.5758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.7417"
                                 y3="-4.4274"
                                 z3="0.7343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.0396"
                                 y3="-3.8624"
                                 z3="1.7953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.0838"
                                 y3="-3.6369"
                                 z3="-0.5496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.8929"
                                 y3="-2.5063"
                                 z3="0.7981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.5181"
                                 y3="-2.5588"
                                 z3="-0.8461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.5244"
                                 y3="-2.8839"
                                 z3="0.9011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.6041"
                                 y3="-5.3630"
                                 z3="0.6171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.4153"
                                 y3="-5.6530"
                                 z3="-0.6795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.1333"
                                 y3="-6.2580"
                                 z3="0.9542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.5567"
                                 y3="-0.6633"
                                 z3="-0.7883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.3571"
                                 y3="-1.8032"
                                 z3="-2.1463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.9191"
                                 y3="-1.6142"
                                 z3="-1.3484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.1685"
                                 y3="-0.8031"
                                 z3="1.4112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.9990"
                                 y3="3.0234"
                                 z3="0.7301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.0015"
                                 y3="1.7309"
                                 z3="0.5375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.8778"
                                 y3="3.0568"
                                 z3="-1.8205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.3783"
                                 y3="1.6348"
                                 z3="2.2189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.3173"
                                 y3="3.3442"
                                 z3="-2.0180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.7625"
                                 y3="1.9075"
                                 z3="2.0466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.8934"
                                 y3="-2.2783"
                                 z3="0.2649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.7994"
                                 y3="2.0083"
                                 z3="-0.3088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.3375"
                                 y3="-2.1598"
                                 z3="0.5749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.2139"
                                 y3="2.1011"
                                 z3="0.0346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="8.5040"
                                 y3="0.0269"
                                 z3="0.4653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.9088"
                                 y3="2.6602"
                                 z3="0.7467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.7819"
                                 y3="1.4053"
                                 z3="1.2508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.6303"
                                 y3="3.1089"
                                 z3="1.8708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a29 a58" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 29 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.26439999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H29N3O3/c1-4-26(5-2)16-15-24-23(28)21(17-18-11-13-20(29-3)14-12-18)25-22(27)19-9-7-6-8-10-19/h6-14,17,24-25H,4-5,15-16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,29,8,9,28,26,27,24,25,18,19,21,22,10,7,15,16,20,23,14,17,13,5,6,4,3,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:58O1OO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s8;s9;s1s5;s6s13;s14;s15;s3s6;s16;s16;s17;s18;s19;s2s21s22;s20;s20;s24;s25;s26s27;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s15;s6;s18;s19;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2271131 0.0828010 0.0639375</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-13.97470 -10.00425 -9.98820 -9.95812 -9.94739 -9.94597 -9.92046 -9.91784 -9.91556 -9.91499 -9.91334 -9.91214 -9.91136 -9.90328 -9.90117 -9.90108 -9.89993 -9.89820 -9.89802 -9.89670 -9.89628 -9.89450 -9.87123 -9.86657 -0.99082 -0.97979 -0.94935 -0.88548 -0.84848 -0.83302 -0.80392 -0.78794 -0.73468 -0.70783 -0.69536 -0.68965 -0.68582 -0.68338 -0.67440 -0.64415 -0.63457 -0.59629 -0.59025 -0.56679 -0.55844 -0.55649 -0.55345 -0.55076 -0.52394 -0.52099 -0.50219 -0.49604 -0.48744 -0.47874 -0.44849 -0.43809 -0.43516 -0.42687 -0.42566 -0.42514 -0.42110 -0.41528 -0.40491 -0.40200 -0.39729 -0.39587 -0.39052 -0.38590 -0.38239 -0.38070 -0.37165 -0.36464 -0.36435 -0.34815 -0.34398 -0.34024 -0.33609 -0.32766 -0.32319 -0.32173 -0.31906 -0.31703 -0.31631 -0.31217 -0.30943 -0.30099 -0.30042 -0.29698 -0.27977 -0.27767 -0.27639 -0.27393 -0.24471 -0.24205 -0.22752 -0.20914 -0.20307 -0.19878 -0.19100 -0.18589 -0.15708</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="242">-0.07386 -0.04942 -0.03479 -0.02060 -0.01731 -0.00151 0.02455 0.04819 0.05117 0.05726 0.07427 0.09166 0.09513 0.09652 0.10240 0.10483 0.10799 0.11350 0.12414 0.12588 0.13064 0.13268 0.13410 0.14296 0.14439 0.14780 0.15011 0.15156 0.15531 0.15951 0.16103 0.16518 0.16667 0.17025 0.17443 0.17795 0.18119 0.18729 0.19015 0.19109 0.19570 0.19867 0.20025 0.20825 0.20856 0.21107 0.21249 0.21577 0.21947 0.22481 0.22547 0.23321 0.23879 0.24585 0.24928 0.25193 0.26318 0.26624 0.26907 0.26933 0.27755 0.28228 0.28465 0.28893 0.29316 0.29833 0.30112 0.30934 0.31219 0.31613 0.32434 0.32680 0.32951 0.33125 0.33755 0.34177 0.34379 0.34671 0.34962 0.35378 0.35900 0.36008 0.36560 0.36895 0.37312 0.37553 0.38031 0.38518 0.38784 0.38962 0.39691 0.40433 0.40588 0.41000 0.41477 0.41757 0.42162 0.42555 0.42931 0.43750 0.44447 0.44628 0.45105 0.45419 0.45689 0.47010 0.47407 0.47698 0.48007 0.48531 0.49122 0.49623 0.50311 0.51113 0.52563 0.53217 0.53858 0.54802 0.55111 0.55964 0.56314 0.56655 0.57340 0.58364 0.59696 0.60331 0.61339 0.62794 0.63646 0.65160 0.65549 0.66622 0.66834 0.67320 0.68365 0.69623 0.70821 0.72605 0.73057 0.73889 0.74550 0.76496 0.76764 0.79336 0.80099 0.80625 0.81116 0.81936 0.82993 0.85972 0.86339 0.86848 0.87411 0.87620 0.89129 0.89702 0.90112 0.92053 0.92388 0.92522 0.92903 0.93740 0.94874 0.95350 0.96073 0.97794 0.98209 0.99002 1.00950 1.01495 1.01782 1.03482 1.03961 1.05536 1.06223 1.06882 1.07284 1.07349 1.08649 1.10257 1.10631 1.10970 1.11687 1.12083 1.12842 1.14961 1.15409 1.16170 1.16818 1.17278 1.19291 1.20841 1.21600 1.22688 1.25433 1.29401 1.29588 1.31913 1.32120 1.33070 1.34354 1.36514 1.38565 1.39575 1.41657 1.46603 1.48594 1.51378 1.57617 1.61711 1.76025 1.82426 1.83084 22.27960 22.34191 22.46487 22.50223 22.51837 22.52522 22.55041 22.56647 22.58256 22.58381 22.58931 22.59216 22.59727 22.66526 22.66623 22.67164 22.67561 22.67804 22.68157 22.72880 22.74739 22.79782 22.82369 31.49513 31.54522 31.56705 41.57326 41.57835 41.61678</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="348">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348</array>
                     <array dataType="xsd:string"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 y3="1.249812"
                                 z3="-1.293053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.344313"
                                 y3="0.363951"
                                 z3="-0.796525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.74624"
                                 y3="4.090949"
                                 z3="2.525932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.102886"
                                 y3="-1.457294"
                                 z3="0.234928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.202768"
                                 y3="-1.560986"
                                 z3="-1.303766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.668906"
                                 y3="-3.551611"
                                 z3="1.288014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.06279"
                                 y3="-3.337302"
                                 z3="0.199846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.30513"
                                 y3="-4.309421"
                                 z3="-2.204586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.263787"
                                 y3="-2.533278"
                                 z3="-2.345998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.443985"
                                 y3="-2.939366"
                                 z3="-0.295788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.304337"
                                 y3="-2.993736"
                                 z3="1.270735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.714573"
                                 y3="-5.73944"
                                 z3="-0.64357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.312615"
                                 y3="-5.891614"
                                 z3="0.452043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.967206"
                                 y3="-5.673935"
                                 z3="1.121067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.802857"
                                 y3="-2.720828"
                                 z3="-3.117265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.94824"
                                 y3="-4.495375"
                                 z3="-3.002508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.941286"
                                 y3="-3.583541"
                                 z3="-4.191361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.373544"
                                 y3="-0.913442"
                                 z3="1.794207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.971204"
                                 y3="2.687335"
                                 z3="1.55364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.796331"
                                 y3="1.816465"
                                 z3="0.220995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.795009"
                                 y3="1.042938"
                                 z3="-0.525696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.833403"
                                 y3="3.552616"
                                 z3="2.892464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.20723"
                                 y3="1.635516"
                                 z3="-0.263128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.225087"
                                 y3="4.154747"
                                 z3="3.142373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.296586"
                                 y3="-1.70844"
                                 z3="1.05046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.248146"
                                 y3="1.741162"
                                 z3="-1.368587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.725454"
                                 y3="-1.400409"
                                 z3="0.426976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.644923"
                                 y3="2.061344"
                                 z3="-1.971512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="8.39455"
                                 y3="0.497606"
                                 z3="-1.078701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.832207"
                                 y3="4.152275"
                                 z3="2.36374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.541966"
                                 y3="3.702611"
                                 z3="3.542798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.294744"
                                 y3="5.095984"
                                 z3="2.414442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a29 a58" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 29 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.26439999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H29N3O3/c1-4-26(5-2)16-15-24-23(28)21(17-18-11-13-20(29-3)14-12-18)25-22(27)19-9-7-6-8-10-19/h6-14,17,24-25H,4-5,15-16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,29,8,9,28,26,27,24,25,18,19,21,22,10,7,15,16,20,23,14,17,13,5,6,4,3,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:58O1OO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s8;s9;s1s5;s6s13;s14;s15;s3s6;s16;s16;s17;s18;s19;s2s21s22;s20;s20;s24;s25;s26s27;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s15;s6;s18;s19;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1638645 0.0822922 0.0590413</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 319 319 320 320 320 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 137199 LenC2= 20626 LenP2D= 60552.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 348 RedAO= T EigKep= 6.62D-04 NBF= 348</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 322 323 324 324 324 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1281.41319579849</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1281.58326159039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.170065791892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1281.68168923838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098427647989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.78848302942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.893206208958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1281.95793297226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.169449942847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1281.99908383578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041150863512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.02470253860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025618702824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.02908071781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004378179208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.02929920571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218487905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.02933886745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039661737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.02932785531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011012135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.02934211716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014261850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.02933757789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004539278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.02934271531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005137423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.02934290335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.02934290662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.02934290697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.02934290705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.02934290705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1282.02934291</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.277879086403e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.392465888681e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.130672675011e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      386154 IEndB=      386154 NGot=   939524096 MDV=   939276035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939276035 LenY=   939154490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.95040834e-01 6.56571170e-01 2.68000103e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015663995 -0.005994432 -0.047750274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022609975 0.011363711 -0.025645052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031975013 -0.041711044 -0.015302812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000890926 -0.003066895 -0.000732808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004103079 0.017605963 -0.003102109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014301355 -0.000750530 0.003454471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009291450 0.000330617 -0.010328594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001952899 -0.017551889 -0.012014341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004173631 0.001764493 -0.019591357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011068930 -0.000630847 0.005316463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006360285 -0.011129566 0.006300022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009912822 0.008856478 -0.001800787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008921742 -0.010561306 0.035660170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028405685 -0.001966312 0.001134194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006405660 0.016931261 0.007904207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027103089 -0.008765453 0.004153611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035389531 0.020829848 0.008879655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011475409 0.007064276 -0.012940878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008930666 -0.000676236 0.006647258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035875831 0.010319262 0.001213656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002453220 0.007082564 -0.016787484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008888684 -0.007345336 0.019061970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006452382 -0.005058425 0.011812112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013468015 -0.021909534 0.004343546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020393928 0.020630505 0.000399837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004885627 -0.010817121 0.001667442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006965722 0.012114518 -0.001033968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013494148 0.001573591 0.001986429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019389364 0.000427378 0.003254319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002786558 0.005921253 0.014801777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002519782 0.001403435 -0.003921492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007902830 0.005188246 -0.000604128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002930224 0.004698296 0.014993272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000771529 -0.008061641 0.001541081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005203751 0.002849676 0.014929760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001239867 -0.001533160 -0.004786761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002264905 -0.010219952 0.002298309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006662755 -0.000750689 -0.000586079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000941143 0.001670551 -0.005571719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002127120 -0.005758448 0.003772865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002703419 0.006273548 -0.000111897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004358926 -0.001633239 -0.003302428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007266684 0.000647876 -0.001331226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002058703 0.003277770 0.002111954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008555460 0.007684931 0.002495995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006971631 0.001243847 0.001501069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004159188 -0.000581716 -0.002778348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004040810 -0.001641346 0.003854740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005049725 0.001386974 -0.003533777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007178796 0.000019400 0.001692168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007213131 -0.002189658 -0.001855478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006033779 0.004220651 -0.002454298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003330675 -0.005270379 0.001207530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003437582 0.005576586 -0.000572888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006518919 0.000450588 0.000786939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003558212 0.002141848 -0.005047280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003158939 -0.006810481 0.005784624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003901880 0.000835696 0.008526819</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047750274</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011196155</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08182802144</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08184137394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013352494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08184129035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000083585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08184140846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08184142812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08184143055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08184143099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08184143096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08184143101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1282.08184143</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.275660748644e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.191792874402e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.031777038575e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      386154 IEndB=      386154 NGot=   939524096 MDV=   939276035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939276035 LenY=   939154490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="348">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348</array>
                     <array dataType="xsd:string" dictRef="x:label" size="348">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="348">-18.798290 -18.736957 -18.724845 -14.042376 -14.016840 -13.974362 -10.005366 -9.995743 -9.969275 -9.956060 -9.955749 -9.926938 -9.922023 -9.919696 -9.918881 -9.918462 -9.918334 -9.916234 -9.915846 -9.913720 -9.913317 -9.912218 -9.911543 -9.907977 -9.906659 -9.905913 -9.905710 -9.875121 -9.866276 -0.973599 -0.953124 -0.935045 -0.860284 -0.836804 -0.820739 -0.787827 -0.783284 -0.728543 -0.700163 -0.687170 -0.685339 -0.680949 -0.675483 -0.669343 -0.642624 -0.629075 -0.590909 -0.583494 -0.559638 -0.557630 -0.550016 -0.549253 -0.542544 -0.522405 -0.517232 -0.493858 -0.493036 -0.484704 -0.470580 -0.452523 -0.436261 -0.429032 -0.423998 -0.420167 -0.417857 -0.412199 -0.406015 -0.402930 -0.396370 -0.391495 -0.384920 -0.383616 -0.381544 -0.374065 -0.373737 -0.365760 -0.362422 -0.356068 -0.351273 -0.343961 -0.340348 -0.333172 -0.329693 -0.326558 -0.323097 -0.320128 -0.318604 -0.312490 -0.309259 -0.304636 -0.300282 -0.296268 -0.293342 -0.283335 -0.280392 -0.277365 -0.269820 -0.238204 -0.235233 -0.233269 -0.225111 -0.210674 -0.203762 -0.200168 -0.176271 -0.147853 -0.084667 -0.060331 -0.048483 -0.041983 -0.017727 -0.000216 0.027911 0.038903 0.059646 0.067458 0.082652 0.086583 0.090653 0.091848 0.097511 0.098986 0.102788 0.107618 0.110461 0.114971 0.123357 0.124397 0.125931 0.129157 0.133399 0.140697 0.144265 0.149656 0.151845 0.156441 0.158161 0.162324 0.163381 0.164529 0.168175 0.171391 0.178303 0.183145 0.186132 0.187398 0.191896 0.193980 0.197021 0.200610 0.202300 0.206033 0.207733 0.208606 0.217536 0.221131 0.224441 0.226173 0.228793 0.233867 0.241952 0.243349 0.251263 0.257701 0.259312 0.263708 0.273117 0.275985 0.281300 0.285002 0.286121 0.287866 0.291654 0.295807 0.297375 0.306724 0.312759 0.314390 0.317643 0.321474 0.323478 0.329448 0.331726 0.340877 0.346488 0.347621 0.348699 0.353812 0.359642 0.361788 0.368377 0.371394 0.374876 0.378098 0.381720 0.383497 0.386367 0.392071 0.394602 0.397266 0.401756 0.403421 0.407617 0.411289 0.412838 0.419772 0.423384 0.427920 0.431387 0.439155 0.443827 0.448076 0.452106 0.456093 0.459798 0.462403 0.465607 0.477521 0.483729 0.488412 0.491427 0.500873 0.506102 0.508882 0.524100 0.532586 0.542530 0.563106 0.568545 0.572566 0.577446 0.581287 0.601551 0.607615 0.611203 0.618578 0.625583 0.632484 0.653591 0.659490 0.673226 0.677642 0.690736 0.700166 0.723789 0.736649 0.740176 0.749739 0.763771 0.776941 0.779158 0.787781 0.803193 0.814524 0.828161 0.851926 0.856697 0.867426 0.869440 0.881539 0.889345 0.895794 0.908420 0.911783 0.920204 0.922864 0.930912 0.938537 0.946522 0.952984 0.967119 0.975324 0.980388 0.984178 0.993456 1.004337 1.014364 1.023806 1.031322 1.035836 1.039471 1.041595 1.059132 1.067720 1.072959 1.077388 1.086344 1.097135 1.103890 1.108959 1.111592 1.114821 1.121377 1.133347 1.147826 1.153780 1.161590 1.174175 1.192258 1.210547 1.227445 1.247133 1.252647 1.281033 1.301572 1.312010 1.323013 1.347663 1.366807 1.376543 1.405723 1.458365 1.476635 1.484738 1.530730 1.567716 1.729777 1.781999 1.806692 22.275630 22.322727 22.471628 22.492202 22.506963 22.512822 22.544896 22.551192 22.554873 22.566994 22.575868 22.582509 22.591441 22.638606 22.641331 22.653361 22.658044 22.664809 22.670501 22.722589 22.748447 22.765354 22.783560 31.496309 31.521767 31.559217 41.552372 41.568616 41.603594</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="348">29.116469 29.117197 29.117265 22.044442 22.045050 22.049558 15.956669 15.955549 15.956925 15.958312 15.955555 15.953725 15.954763 15.955009 15.956078 15.958166 15.955943 15.954016 15.955759 15.954574 15.954590 15.954338 15.959348 15.954149 15.959361 15.954178 15.957857 15.957117 15.957060 2.542063 2.387075 2.488179 2.158712 2.043768 1.801275 1.510642 1.532872 1.649641 1.650301 1.605742 1.615517 1.557263 1.427728 1.623004 1.625550 1.562007 1.684536 1.595194 1.509506 1.446158 1.541326 1.389781 1.538913 1.571622 1.574834 1.317806 1.211435 1.397722 1.408890 1.439611 1.395364 1.406797 1.190486 1.282073 1.162743 1.378480 1.236238 1.264109 1.332333 1.267884 1.230040 1.231925 1.275881 1.221391 1.255333 1.348519 1.528151 1.317859 1.803708 1.110500 1.920329 1.332599 1.199585 1.446026 1.343615 1.493773 1.308535 1.487112 1.427546 1.250622 1.226256 1.379540 1.209786 1.973120 1.305772 1.227757 1.634090 1.184770 1.309950 1.268577 1.711941 2.154500 2.171383 2.253158 1.778014 1.704505 1.663898 1.703563 1.381237 1.378840 1.982209 1.788332 1.945248 1.890053 1.388029 1.302905 1.221307 1.193229 1.179969 1.363795 1.523948 1.277898 1.424894 1.211482 1.150839 1.476129 1.367368 1.303128 1.203561 1.292864 1.235957 1.438797 1.299004 1.372993 1.426920 1.365456 1.272616 1.398947 1.200371 2.131314 1.286003 1.270209 1.403102 1.064629 1.070615 1.539416 1.231619 1.565142 1.375744 1.272548 1.311214 1.547135 1.060112 1.232779 1.429526 1.186186 1.276479 1.190258 1.558068 1.357388 1.422948 1.359702 1.628530 1.604057 1.545838 1.596735 1.311411 1.399237 1.607310 1.320865 1.438996 1.570590 1.769244 1.577493 1.827010 1.537504 1.504422 1.530926 1.508003 1.577450 1.622006 1.453748 1.691760 1.724788 1.513151 1.643517 1.827356 1.813075 1.557971 1.876508 1.873052 1.738172 1.830538 1.683191 1.798667 2.034384 2.087115 2.075231 1.786191 1.913703 1.827907 2.099032 1.987023 2.072043 2.121283 1.978880 2.039056 2.089554 2.129190 2.194534 1.834880 1.906600 2.069908 2.101244 2.146724 1.979547 2.433650 1.701055 1.775334 2.083000 2.037770 2.209825 2.181158 2.158656 2.363069 2.271806 2.627969 2.549615 2.277171 2.019304 2.173039 2.201215 2.211658 2.012534 2.403493 3.374810 2.177176 2.824215 2.068777 2.135863 2.300208 2.068848 2.429636 2.643670 2.353673 2.510731 2.512706 2.371005 2.261504 2.687874 2.446775 2.668568 2.380790 2.659989 2.585969 2.875676 2.683606 2.824154 2.643377 2.790793 2.746514 2.934509 2.940623 2.857584 2.729943 2.889674 2.821675 2.684201 2.889009 2.808883 2.811775 2.960582 2.937383 2.837067 2.906703 2.882128 2.902705 2.994384 2.729842 2.858412 2.848069 2.720337 2.770440 2.807120 2.758926 2.594281 2.725487 2.829795 2.611751 2.697265 2.895604 2.675672 2.681933 2.621697 2.653290 2.697754 2.718201 2.703600 2.626235 2.653626 2.769414 2.679623 2.663527 2.742699 3.025621 2.760755 2.803094 2.987196 2.865721 2.773502 3.080666 3.483070 2.922781 3.223957 3.988926 3.646254 5.139369 5.375012 5.199869 57.410056 57.408781 57.407460 57.409165 57.390834 57.402928 57.406064 57.407954 57.409922 57.410710 57.407966 57.401580 57.391684 57.387249 57.387985 57.390490 57.381643 57.385348 57.396366 57.399188 57.398665 57.381393 57.381793 80.074680 80.071257 80.071560 105.841638 105.843455 105.841336</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.275660748644D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21613.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-27T10:45:02.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="348">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="348">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="348">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="348">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="348">1.13252 0.85916 0.97207 0.87200 1.13187 1.21032 1.03135 0.40681 0.41814 0.22142 1.13233 0.85936 0.94593 0.90084 1.04594 1.20037 1.18193 0.26000 0.37478 0.36117 1.13252 0.85917 0.97324 0.86846 1.26513 1.07730 1.03186 0.41049 0.26169 0.36689 1.15936 0.83096 0.82421 0.75515 1.07275 1.04942 0.89696 0.25273 0.23146 0.03138 1.15917 0.83112 0.82708 0.69897 1.10715 1.01946 0.98399 0.35039 0.20156 0.12637 1.15915 0.83109 0.82264 0.75845 0.96487 0.98943 1.16337 0.16249 0.15597 0.48282 1.17434 0.81420 0.73382 0.63222 0.86873 0.82517 0.93768 0.09312 0.09361 0.18114 1.17437 0.81425 0.73472 0.61372 0.87610 0.88239 0.85980 0.14175 0.09222 0.13918 1.17436 0.81426 0.73454 0.61479 0.88798 0.93797 0.79363 0.13936 0.19760 0.03733 1.17435 0.81418 0.73791 0.61914 0.88588 0.80283 0.93857 0.09910 0.10583 0.21046 1.17426 0.81434 0.72712 0.67565 0.92445 0.86376 0.91530 0.22908 0.12694 0.22313 1.17426 0.81434 0.72681 0.68184 0.89009 0.92716 0.88785 0.16184 0.24388 0.16581 1.17449 0.81385 0.78458 0.30227 0.78890 0.85164 0.85625 0.16499 0.11589 0.04399 1.17435 0.81400 0.75649 0.32319 0.80569 0.92891 0.83438 -0.07138 -0.03211 0.12310 1.17433 0.81397 0.74237 0.59935 0.91141 0.89346 0.81944 0.13583 0.16497 0.24995 1.17434 0.81396 0.75236 0.43255 0.89720 0.84356 0.86800 -0.13800 0.04656 -0.11377 1.17452 0.81399 0.79070 0.24868 0.89765 0.83436 0.75957 0.08510 0.07213 0.16634 1.17439 0.81396 0.75399 0.56170 0.91101 0.82383 0.87524 0.01917 0.18948 0.18242 1.17439 0.81399 0.74971 0.57340 0.92248 0.82541 0.85945 0.12740 0.19207 0.16681 1.17436 0.81391 0.75307 0.47510 0.89570 0.87563 0.83433 -0.06456 -0.06464 0.04839 1.17434 0.81407 0.74851 0.55146 0.93470 0.82835 0.86623 0.11295 0.18966 0.16303 1.17431 0.81409 0.74303 0.54724 0.90921 0.85475 0.87588 0.03987 0.23236 0.18846 1.17448 0.81400 0.77592 0.33045 0.76401 0.85896 0.90197 -0.01727 0.07692 0.00981 1.17440 0.81402 0.75563 0.56027 0.91538 0.87419 0.81512 0.03260 0.18560 0.22056 1.17439 0.81402 0.75132 0.56422 0.92881 0.85838 0.82283 0.12093 0.17084 0.16248 1.17442 0.81414 0.75596 0.52777 0.92689 0.86760 0.81049 0.06563 0.12498 0.15695 1.17442 0.81414 0.75581 0.52153 0.90887 0.87093 0.82450 -0.01457 0.16744 0.20965 1.17444 0.81416 0.75868 0.52556 0.93638 0.85364 0.80555 0.14022 0.06645 0.15151 1.17435 0.81432 0.74847 0.68713 0.94035 0.85828 0.83652 0.21326 0.13624 0.12766 0.51366 0.27994 0.51523 0.24006 0.51822 0.27906 0.51245 0.29963 0.51839 0.28141 0.51324 0.29985 0.50804 0.22945 0.51563 0.27282 0.51240 0.27891 0.50884 0.26387 0.50967 0.28614 0.51046 0.25533 0.50924 0.26718 0.50975 0.29065 0.49413 0.18858 0.51383 0.26193 0.49456 0.19352 0.51603 0.21919 0.51634 0.25614 0.51132 0.23420 0.51565 0.24372 0.51041 0.21773 0.51585 0.25048 0.51537 0.25185 0.51551 0.25358 0.51537 0.25176 0.51290 0.24005 0.51166 0.26698 0.51160 0.26641</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">-0.255655 -0.262658 -0.246745 -0.104369 -0.305260 -0.490284 -0.354023 -0.328499 -0.331827 -0.388241 -0.674039 -0.673875 0.103156 0.343377 -0.505082 0.423243 0.156968 -0.305173 -0.405103 0.258715 -0.383304 -0.379196 0.310767 -0.347778 -0.368212 -0.224835 -0.232716 -0.226581 -0.536584 0.206395 0.244711 0.202715 0.187912 0.200198 0.186914 0.262509 0.211547 0.208696 0.227286 0.204197 0.234210 0.223579 0.199606 0.317294 0.224236 0.311919 0.264785 0.227519 0.254477 0.240627 0.271863 0.233672 0.232775 0.230914 0.232864 0.247048 0.221358 0.221989</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.28603063e-01 1.76040838e+00 1.49702385e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5811 4.4745 3.8051</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9023</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.7433 -159.7363 -165.8486</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.2785 -11.5549 6.9276</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.3661 -5.6269 -11.7392 3.2785 -11.5549 6.9276</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">222.6018 119.7229 -71.7924 -23.5184 79.3924 -13.4683 -17.0679 53.3125 23.3941 -74.7615</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13246.3759 -6692.7204 -2015.2080 -615.3130 139.9022 -483.1977 -814.0737 588.0136 -941.0557 -3226.1440 -2719.0876 -1278.9532 -189.8372 -41.7447 -188.7408</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1282.0818414</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.768E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.472E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.9112463,-4.1834368,-8.7278095,2.4374703,-8.5908132,5.1504853</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H29N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2286031 1.7604084 1.4970239</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.33014042"
                        y3="-0.59873972"
                        z3="-1.33128097">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000289 -0.000003983 0.000010108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001281 0.000000675 0.000002398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008953 -0.000007041 -0.000003797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000031238 -0.000005991 0.000006881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002340 -0.000000650 0.000004517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000102 0.000001930 -0.000019890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005655 0.000010033 0.000011711</array>
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                  <scalar dataType="xsd:string">000019632</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H29N3O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.33014"
                        y3="-0.59874"
                        z3="-1.33128"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.25759"
                        y3="3.17061"
                        z3="1.4961"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.78194"
                        y3="-1.36403"
                        z3="0.72186"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.10984"
                        y3="-3.39299"
                        z3="-0.73158"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.44755"
                        y3="-1.13472"
                        z3="0.80055"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.36544"
                        y3="0.89716"
                        z3="0.33606"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.44623"
                        y3="-2.11606"
                        z3="-0.38124"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.07248"
                        y3="-3.85187"
                        z3="0.30192"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.63652"
                        y3="-3.43313"
                        z3="-2.1200"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.11767"
                        y3="-2.37657"
                        z3="0.37399"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.2795"
                        y3="-5.37919"
                        z3="0.30613"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.51606"
                        y3="-3.56359"
                        z3="-3.1701"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.26522"
                        y3="-0.3620"
                        z3="-0.08296"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.95912"
                        y3="0.84853"
                        z3="0.52902"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.3189"
                        y3="1.91898"
                        z3="1.10861"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.12022"
                        y3="2.21431"
                        z3="1.19833"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.20273"
                        y3="-0.22634"
                        z3="0.35143"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.10185"
                        y3="1.68988"
                        z3="0.30078"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.56741"
                        y3="3.11768"
                        z3="2.20239"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.62537"
                        y3="0.01881"
                        z3="-0.06621"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.45709"
                        y3="2.02599"
                        z3="0.4314"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.92721"
                        y3="3.46181"
                        z3="2.34982"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.8812"
                        y3="2.90623"
                        z3="1.46092"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.61493"
                        y3="-0.87934"
                        z3="0.40997"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.00564"
                        y3="1.07918"
                        z3="-0.93141"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.96692"
                        y3="-0.70507"
                        z3="0.05141"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.36006"
                        y3="1.24981"
                        z3="-1.29305"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.34431"
                        y3="0.36395"
                        z3="-0.79653"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.74624"
                        y3="4.09095"
                        z3="2.52593"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.10289"
                        y3="-1.45729"
                        z3="0.23493"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.20277"
                        y3="-1.56099"
                        z3="-1.30377"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.66891"
                        y3="-3.55161"
                        z3="1.28801"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.06279"
                        y3="-3.3373"
                        z3="0.19985"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.30513"
                        y3="-4.30942"
                        z3="-2.20459"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.26379"
                        y3="-2.53328"
                        z3="-2.3460"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.44399"
                        y3="-2.93937"
                        z3="-0.29579"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.30434"
                        y3="-2.99374"
                        z3="1.27074"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.71457"
                        y3="-5.73944"
                        z3="-0.64357"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.31262"
                        y3="-5.89161"
                        z3="0.45204"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.96721"
                        y3="-5.67394"
                        z3="1.12107"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.80286"
                        y3="-2.72083"
                        z3="-3.11727"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.94824"
                        y3="-4.49538"
                        z3="-3.00251"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.94129"
                        y3="-3.58354"
                        z3="-4.19136"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.37354"
                        y3="-0.91344"
                        z3="1.79421"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.9712"
                        y3="2.68734"
                        z3="1.55364"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.79633"
                        y3="1.81647"
                        z3="0.2210"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.79501"
                        y3="1.04294"
                        z3="-0.5257"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.8334"
                        y3="3.55262"
                        z3="2.89246"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.20723"
                        y3="1.63552"
                        z3="-0.26313"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.22509"
                        y3="4.15475"
                        z3="3.14237"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.29659"
                        y3="-1.70844"
                        z3="1.05046"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.24815"
                        y3="1.74116"
                        z3="-1.36859"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.72545"
                        y3="-1.40041"
                        z3="0.42698"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.64492"
                        y3="2.06134"
                        z3="-1.97151"/>
                  <atom elementType="H"
                        id="a55"
                        x3="8.39455"
                        y3="0.49761"
                        z3="-1.0787"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.83221"
                        y3="4.15228"
                        z3="2.36374"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.54197"
                        y3="3.70261"
                        z3="3.5428"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.29474"
                        y3="5.09598"
                        z3="2.41444"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <formula concise="C 23 H 29 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.26439999999974</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H29N3O3/c1-4-26(5-2)16-15-24-23(28)21(17-18-11-13-20(29-3)14-12-18)25-22(27)19-9-7-6-8-10-19/h6-14,17,24-25H,4-5,15-16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,29,8,9,28,26,27,24,25,18,19,21,22,10,7,15,16,20,23,14,17,13,5,6,4,3,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:58O1OO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s8;s9;s1s5;s6s13;s14;s15;s3s6;s16;s16;s17;s18;s19;s2s21s22;s20;s20;s24;s25;s26s27;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s15;s6;s18;s19;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5956.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000019632-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000019632</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000134 0.000043 0.094602 0.022687</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.403412e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2602.2732573506</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">812</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">106</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H29N3O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.702474"
                                 y3="0.971783"
                                 z3="1.205179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.052364"
                                 y3="-3.464971"
                                 z3="0.416603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.933409"
                                 y3="0.936999"
                                 z3="-1.210203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.833222"
                                 y3="3.431313"
                                 z3="0.000806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.283882"
                                 y3="0.74183"
                                 z3="-0.895062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.599938"
                                 y3="-1.041286"
                                 z3="-0.022567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.180708"
                                 y3="2.102823"
                                 z3="0.055799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.898206"
                                 y3="3.514912"
                                 z3="-1.030786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.226837"
                                 y3="3.960894"
                                 z3="1.331726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.93497"
                                 y3="2.064124"
                                 z3="-0.866131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.134757"
                                 y3="4.947697"
                                 z3="-1.547263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.014817"
                                 y3="4.433038"
                                 z3="2.158311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.524387"
                                 y3="0.315481"
                                 z3="0.129952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.180985"
                                 y3="-1.042476"
                                 z3="-0.085051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.510014"
                                 y3="-2.238384"
                                 z3="-0.191195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.925039"
                                 y3="-2.525413"
                                 z3="-0.034398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.409712"
                                 y3="-0.006062"
                                 z3="-0.508495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.827471"
                                 y3="-1.706578"
                                 z3="0.713495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.447351"
                                 y3="-3.71562"
                                 z3="-0.613008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.870045"
                                 y3="-0.110902"
                                 z3="-0.169577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.182096"
                                 y3="-2.047305"
                                 z3="0.838354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.807953"
                                 y3="-4.069664"
                                 z3="-0.500594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.684298"
                                 y3="-3.225058"
                                 z3="0.225745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.792201"
                                 y3="0.550206"
                                 z3="-1.021172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.351311"
                                 y3="-0.808333"
                                 z3="0.970392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.17523"
                                 y3="0.49221"
                                 z3="-0.755295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.736968"
                                 y3="-0.86188"
                                 z3="1.237641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.652167"
                                 y3="-0.219314"
                                 z3="0.371863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.618044"
                                 y3="-4.679471"
                                 z3="-0.176148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.879614"
                                 y3="1.280186"
                                 z3="-0.226367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.840142"
                                 y3="1.90089"
                                 z3="1.086175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.58392"
                                 y3="2.883702"
                                 z3="-1.884144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.864074"
                                 y3="3.082779"
                                 z3="-0.661637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.90158"
                                 y3="4.821318"
                                 z3="1.169059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.812042"
                                 y3="3.205638"
                                 z3="1.91602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.212152"
                                 y3="2.815287"
                                 z3="-0.502157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.217794"
                                 y3="2.332413"
                                 z3="-1.899538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.485017"
                                 y3="5.622881"
                                 z3="-0.745744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.196306"
                                 y3="5.362862"
                                 z3="-1.954308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.902171"
                                 y3="4.949696"
                                 z3="-2.344138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.293344"
                                 y3="3.614455"
                                 z3="2.334634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.483882"
                                 y3="5.239456"
                                 z3="1.623023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.341799"
                                 y3="4.814156"
                                 z3="3.144224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.299896"
                                 y3="0.186819"
                                 z3="-1.751503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.13229"
                                 y3="-3.123154"
                                 z3="-0.400677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.057819"
                                 y3="-1.868917"
                                 z3="0.363961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.456603"
                                 y3="-0.816552"
                                 z3="1.229304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.773511"
                                 y3="-4.374609"
                                 z3="-1.174984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.870696"
                                 y3="-1.428196"
                                 z3="1.421521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.165777"
                                 y3="-4.99109"
                                 z3="-0.969597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.398395"
                                 y3="1.108393"
                                 z3="-1.876926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.65178"
                                 y3="-1.265124"
                                 z3="1.681129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.880963"
                                 y3="1.00173"
                                 z3="-1.420312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.100701"
                                 y3="-1.389876"
                                 z3="2.125874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="8.726823"
                                 y3="-0.261479"
                                 z3="0.581196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.682368"
                                 y3="-4.664505"
                                 z3="0.100226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.518611"
                                 y3="-4.673223"
                                 z3="-1.279155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.138303"
                                 y3="-5.588983"
                                 z3="0.234959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a43" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a29 a58" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 29 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.26439999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H29N3O3/c1-4-26(5-2)16-15-24-23(28)21(17-18-11-13-20(29-3)14-12-18)25-22(27)19-9-7-6-8-10-19/h6-14,17,24-25H,4-5,15-16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,29,8,9,28,26,27,24,25,18,19,21,22,10,7,15,16,20,23,14,17,13,5,6,4,3,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:58O1OO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s8;s9;s1s5;s6s13;s14;s15;s3s6;s16;s16;s17;s18;s19;s2s21s22;s20;s20;s24;s25;s26s27;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s5;s15;s6;s18;s19;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1638645 0.0822922 0.0590413</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 137199 LenC2= 20626 LenP2D= 60552.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 348 RedAO= T EigKep= 6.62D-04 NBF= 348</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 316 316 317 318 318 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1281.51522481740</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1281.65504618829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139821370892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1281.70160597640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046559788114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.81666040398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.884945572416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.01085228532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.194191881330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.03615700322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025304717904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.07747018453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041313181316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08113354694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003663362401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08164078541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000507238472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08170712048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066335072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08179811289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090992408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08180705067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008937787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08179895225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008098426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08181156294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012610688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08181200688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000443946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08181201632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08181201700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08181201709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.08181201714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1282.08181202</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.275660740231e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.191792589732e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.031776780134e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      386734 IEndB=      386734 NGot=   939524096 MDV=   939275455</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939275455 LenY=   939153910</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523164 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 610000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 2.57D-14 1.00D-09 XBig12= 1.10D+03 2.20D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 2.57D-14 1.00D-09 XBig12= 3.14D+02 4.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 2.57D-14 1.00D-09 XBig12= 1.01D+00 7.22D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 2.57D-14 1.00D-09 XBig12= 5.31D-04 1.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">106 vectors produced by pass 4 Test12= 2.57D-14 1.00D-09 XBig12= 6.72D-08 2.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 2.57D-14 1.00D-09 XBig12= 6.91D-12 2.60D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.57D-14 1.00D-09 XBig12= 2.59D-15 2.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 816 with 177 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 322.85 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">466.047 64.239 292.764 3.549 -6.340 209.725</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">766.930 134.441 525.144 1.483 -20.220 415.700</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10729S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-27T11:30:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-18.79829 -18.73696 -18.72485 -14.04238 -14.01684 -13.97434 -10.00537 -9.99575 -9.96928 -9.95606 -9.95575 -9.92695 -9.92203 -9.91969 -9.91889 -9.91846 -9.91834 -9.91624 -9.91585 -9.91373 -9.91332 -9.91222 -9.91154 -9.90798 -9.90665 -9.90592 -9.90570 -9.87512 -9.86627 -0.97360 -0.95313 -0.93505 -0.86029 -0.83681 -0.82073 -0.78783 -0.78329 -0.72855 -0.70017 -0.68717 -0.68534 -0.68095 -0.67548 -0.66934 -0.64262 -0.62907 -0.59091 -0.58349 -0.55964 -0.55763 -0.55002 -0.54925 -0.54255 -0.52241 -0.51723 -0.49385 -0.49304 -0.48471 -0.47058 -0.45253 -0.43626 -0.42903 -0.42399 -0.42017 -0.41786 -0.41220 -0.40602 -0.40293 -0.39637 -0.39149 -0.38492 -0.38361 -0.38154 -0.37407 -0.37374 -0.36576 -0.36242 -0.35607 -0.35127 -0.34396 -0.34035 -0.33317 -0.32970 -0.32656 -0.32310 -0.32013 -0.31860 -0.31249 -0.30926 -0.30464 -0.30028 -0.29627 -0.29334 -0.28334 -0.28039 -0.27736 -0.26982 -0.23820 -0.23523 -0.23327 -0.22512 -0.21068 -0.20377 -0.20017 -0.17627 -0.14784</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="242">-0.08467 -0.06034 -0.04849 -0.04198 -0.01774 -0.00022 0.02791 0.03890 0.05964 0.06746 0.08265 0.08658 0.09066 0.09184 0.09751 0.09899 0.10278 0.10762 0.11046 0.11496 0.12335 0.12439 0.12594 0.12916 0.13339 0.14070 0.14427 0.14966 0.15185 0.15644 0.15817 0.16232 0.16339 0.16453 0.16817 0.17139 0.17830 0.18314 0.18614 0.18740 0.19190 0.19397 0.19702 0.20061 0.20231 0.20603 0.20771 0.20860 0.21753 0.22113 0.22444 0.22617 0.22880 0.23386 0.24194 0.24334 0.25125 0.25769 0.25929 0.26370 0.27309 0.27601 0.28131 0.28499 0.28611 0.28785 0.29165 0.29577 0.29737 0.30674 0.31276 0.31439 0.31764 0.32147 0.32349 0.32944 0.33172 0.34086 0.34650 0.34763 0.34870 0.35380 0.35963 0.36178 0.36837 0.37141 0.37485 0.37811 0.38169 0.38349 0.38637 0.39207 0.39457 0.39725 0.40173 0.40342 0.40760 0.41128 0.41284 0.41976 0.42338 0.42791 0.43138 0.43915 0.44384 0.44809 0.45209 0.45610 0.45978 0.46240 0.46560 0.47752 0.48371 0.48841 0.49145 0.50087 0.50611 0.50886 0.52407 0.53257 0.54253 0.56310 0.56853 0.57257 0.57743 0.58128 0.60155 0.60761 0.61121 0.61859 0.62559 0.63248 0.65358 0.65949 0.67322 0.67766 0.69073 0.70017 0.72378 0.73664 0.74018 0.74972 0.76378 0.77693 0.77916 0.78777 0.80319 0.81453 0.82816 0.85193 0.85670 0.86744 0.86944 0.88154 0.88934 0.89580 0.90842 0.91179 0.92020 0.92287 0.93091 0.93853 0.94653 0.95299 0.96711 0.97534 0.98039 0.98417 0.99347 1.00434 1.01438 1.02380 1.03133 1.03583 1.03945 1.04159 1.05913 1.06771 1.07295 1.07739 1.08635 1.09713 1.10390 1.10896 1.11159 1.11481 1.12138 1.13335 1.14783 1.15378 1.16160 1.17416 1.19228 1.21055 1.22745 1.24713 1.25262 1.28103 1.30158 1.31202 1.32302 1.34766 1.36681 1.37654 1.40574 1.45837 1.47665 1.48473 1.53075 1.56771 1.72976 1.78198 1.80668 22.27562 22.32272 22.47162 22.49219 22.50696 22.51283 22.54489 22.55119 22.55487 22.56700 22.57587 22.58250 22.59143 22.63861 22.64133 22.65335 22.65805 22.66481 22.67049 22.72259 22.74844 22.76535 22.78356 31.49631 31.52176 31.55924 41.55237 41.56861 41.60359</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">O O O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.255605 -0.262648 -0.246726 -0.104342 -0.305219 -0.490326 -0.354068 -0.328424 -0.331921 -0.388025 -0.674185 -0.673810 0.103035 0.343501 -0.505172 0.423462 0.156938 -0.305262 -0.405061 0.258610 -0.383305 -0.379219 0.310713 -0.347758 -0.368206 -0.224825 -0.232657 -0.226609 -0.536504 0.206400 0.244686 0.202694 0.187932 0.200204 0.186902 0.262443 0.211501 0.208737 0.227321 0.204227 0.234181 0.223553 0.199588 0.317278 0.224231 0.311924 0.264780 0.227510 0.254460 0.240643 0.271866 0.233666 0.232777 0.230884 0.232890 0.247034 0.221337 0.221971</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N N N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.255605 -0.262648 -0.246726 -0.104342 0.012059 -0.178402 0.097018 0.062202 0.055185 0.085919 -0.033901 -0.016488 0.103035 0.343501 -0.280941 0.423462 0.156938 -0.040483 -0.177552 0.258610 -0.128845 -0.138576 0.310713 -0.075892 -0.134541 0.007953 -0.001773 0.006280 0.153838</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.34334436e-01 -2.16852813e+00 -7.60691791e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.66046831e+02 6.42394282e+01 2.92764088e+02 3.54944244e+00 -6.34039580e+00 2.09725483e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.9367 -1.7733 -0.0002 0.0006 0.0008 2.5143 14.4176 19.0821 22.6317</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="168">14.3459 18.8636 22.5710 25.6777 29.4528 31.0788 43.4612 52.7938 62.2587 66.7795 74.8935 86.2424 94.1362 107.8498 118.7202 134.2766 141.0603 170.6310 176.7109 185.3205 201.7870 211.9218 239.4083 242.4410 264.4011 274.2738 285.9854 292.4275 308.3947 311.9789 366.7054 388.3205 392.8497 403.3837 410.8473 416.7653 427.0394 451.4995 464.0638 493.6134 505.4839 522.6746 534.5301 568.1621 585.3718 600.8163 614.7775 625.8214 641.9665 662.1673 688.2849 703.8995 722.1817 731.9530 747.9884 762.0347 768.9832 791.4045 794.4926 799.9955 806.0041 825.6706 840.8481 854.9853 859.0438 870.4450 895.4378 917.6672 937.0988 939.5982 965.4893 984.4681 986.6412 986.6519 989.9206 1001.4923 1005.0332 1008.3739 1024.5579 1048.5387 1071.4103 1075.4088 1077.5357 1079.7402 1086.0302 1093.5483 1112.3192 1119.1763 1124.0921 1158.2560 1173.9848 1181.7124 1183.2181 1189.1125 1198.1373 1209.7622 1226.8103 1240.7595 1252.3994 1257.8511 1259.7932 1286.5148 1290.1544 1298.0154 1313.0887 1317.5885 1324.9881 1352.1761 1361.6461 1365.6511 1376.2445 1379.6443 1384.4766 1385.0006 1390.0470 1427.3792 1433.2271 1436.3340 1447.3574 1461.0914 1461.9946 1463.4382 1466.8593 1470.1094 1472.9796 1478.8717 1483.0405 1486.5138 1490.2428 1492.5561 1492.7822 1504.9165 1568.7949 1575.6507 1595.4300 1606.1407 1610.0054 1619.2320 1622.9251 2845.4807 2856.4384 2900.2147 2959.8901 2981.5108 2981.9488 3013.5406 3018.0237 3029.5208 3048.0497 3053.1616 3069.6386 3073.3542 3075.4788 3087.5694 3090.8243 3091.1461 3119.3249 3121.1577 3126.7261 3132.3733 3145.2521 3152.4933 3157.6977 3162.0632 3169.3798 3172.9063 3537.0331 3560.7553</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="168">4.4129 3.7845 4.0854 4.6590 4.2681 4.2314 3.7271 3.6312 3.2408 4.0521 4.1277 4.5477 2.2448 4.7555 4.4250 5.4542 2.4320 2.7463 4.6875 3.9441 2.1012 1.3060 1.6539 1.5036 2.3349 4.5955 2.8209 2.5108 3.0597 5.9626 5.0828 3.9122 3.2836 2.8351 4.5851 3.0995 4.3201 2.7263 4.1201 4.4453 3.0463 2.2474 1.5375 3.0792 1.4780 3.3090 5.8684 5.3750 5.8207 6.8759 5.2731 1.5580 3.5759 5.0378 2.0157 1.9651 4.5761 2.3107 1.2165 1.2160 1.4296 1.7895 2.0980 1.7081 1.7172 2.0776 3.8219 1.9496 1.4469 1.4062 1.3616 1.5084 3.6134 3.7491 4.3754 2.6620 1.3788 4.1719 2.4676 3.1374 1.9424 2.4869 2.0926 2.0499 2.0025 2.2550 1.2597 1.4333 1.7364 1.3321 1.0586 1.7799 1.2931 1.1201 2.5174 2.2792 1.8745 2.5864 3.0400 2.5489 1.4201 1.2243 1.2361 1.1392 1.3396 1.3327 1.2920 3.1463 1.3410 1.3331 1.3379 2.8060 1.2399 9.1347 1.2309 3.6597 2.0784 1.2124 1.1355 1.3998 1.2317 1.0645 1.0501 1.0616 1.0829 1.0637 2.1895 1.0589 1.3768 1.0766 1.4307 2.5169 6.8759 6.3261 7.2358 7.0434 6.0781 6.3337 7.3567 1.0717 1.0715 1.0703 1.0330 1.0357 1.0358 1.0871 1.0596 1.0872 1.1039 1.0898 1.0878 1.0987 1.0983 1.1056 1.1003 1.1003 1.0892 1.0871 1.0993 1.0872 1.0921 1.0879 1.0958 1.0937 1.1010 1.0972 1.0767 1.0784</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="168">0.0005 0.0008 0.0012 0.0018 0.0022 0.0024 0.0041 0.0060 0.0074 0.0106 0.0136 0.0199 0.0117 0.0326 0.0367 0.0579 0.0285 0.0471 0.0862 0.0798 0.0504 0.0346 0.0559 0.0521 0.0962 0.2037 0.1359 0.1265 0.1715 0.3419 0.4027 0.3476 0.2986 0.2718 0.4560 0.3172 0.4642 0.3274 0.5228 0.6381 0.4586 0.3617 0.2588 0.5857 0.2984 0.7038 1.3068 1.2403 1.4134 1.7763 1.4718 0.4548 1.0988 1.5902 0.6645 0.6723 1.5943 0.8527 0.4524 0.4585 0.5472 0.7188 0.8740 0.7357 0.7466 0.9274 1.8055 0.9673 0.7486 0.7314 0.7478 0.8613 2.0725 2.1503 2.5262 1.5731 0.8206 2.4993 1.5261 2.0323 1.3137 1.6946 1.4315 1.4081 1.3916 1.5888 0.9183 1.0578 1.2927 1.0529 0.8597 1.4644 1.0666 0.9331 2.1292 1.9653 1.6623 2.3460 2.8094 2.3760 1.3279 1.1939 1.2122 1.1309 1.3608 1.3631 1.3364 3.3893 1.4649 1.4649 1.4930 3.1468 1.4002 10.3239 1.4013 4.3931 2.5154 1.4737 1.4014 1.7607 1.5511 1.3432 1.3312 1.3518 1.3843 1.3707 2.8372 1.3786 1.8015 1.4131 1.8784 3.3584 9.9704 9.2535 10.8516 10.7054 9.2827 9.7842 11.4164 5.1123 5.1509 5.3040 5.3320 5.4246 5.4263 5.8167 5.6862 5.8791 6.0428 5.9853 6.0393 6.1146 6.1207 6.2099 6.1933 6.1943 6.2440 6.2394 6.3322 6.2852 6.3651 6.3703 6.4375 6.4428 6.5161 6.5078 7.9363 8.0557</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="168">0.3075 0.7090 0.4550 0.4636 1.9595 0.9509 0.8298 4.4930 1.8469 3.4000 2.9972 2.9743 0.0956 4.4734 1.7018 0.3893 2.5958 1.9300 0.1810 5.3795 1.6811 0.3740 0.2429 2.1691 3.2562 17.8653 4.0147 1.8581 3.3343 5.9203 8.6659 1.9273 6.6888 1.0364 4.4816 0.3462 7.3311 6.0167 21.3585 31.2393 6.8540 20.9137 24.6438 25.3272 76.3020 16.3825 1.4788 4.9063 3.3659 4.5284 20.4908 93.5280 6.0439 21.1419 4.7740 3.6409 0.4671 17.1246 6.8535 11.3704 13.5968 3.9274 40.7021 9.2762 22.2823 31.2478 21.3079 1.4566 2.1694 1.7931 0.9385 2.8706 41.0820 27.7623 0.3152 15.1307 0.9855 3.7538 12.6774 7.2960 17.2324 27.9285 35.0353 22.9146 4.3281 5.7173 0.1861 12.5842 5.4881 0.8221 1.6287 25.0010 156.9746 7.9592 54.7469 37.8194 90.2033 235.6953 45.0407 127.0084 18.3854 3.0923 22.7072 19.1733 4.6631 2.9029 0.8656 238.8758 2.9696 2.5681 5.3716 64.7885 28.1200 4.1342 19.9962 25.4847 12.5197 18.7632 13.9069 231.9520 160.0360 11.2552 13.2938 2.9126 35.9191 3.3460 95.0726 7.8565 27.1918 22.0907 112.5814 12.4505 5.3143 91.6826 158.5574 91.1966 6.1467 74.5260 77.8176 45.8982 136.2576 90.2323 97.1962 40.0058 26.6659 22.4337 29.8519 28.6903 47.0163 7.5266 34.6318 30.7746 76.5069 18.2543 27.8159 49.8606 19.9049 10.3173 22.2232 1.5827 21.1449 3.8426 17.6433 22.5898 28.4821 4.6320 9.1568 21.7907</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="58">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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         </module>
      </module>
   </module>
</module>
